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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:34:39 UTC

Update Date

2021-09-26 22:52:08 UTC

HMDB ID

HMDB0244417

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aglycone C

Description

Aglycone C belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. Based on a literature review a significant number of articles have been published on Aglycone C. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aglycone c is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aglycone C is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309102123342D          

 29 32  0  0  0  0            999 V2000
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -1.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499   -1.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -0.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 18 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END

HMDB0247244
     RDKit          3D
7-Deoxyadriamycinol aglycone
 49 52  0  0  0  0  0  0  0  0999 V2000
   -6.5353    0.8728    2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334    0.7183    1.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0937    0.4862    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2007    0.4037   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    0.1701   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    0.0241   -2.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057    0.1075   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    0.3409   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    0.4212    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    0.6323    2.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    0.2683    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.3621    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    0.5966    2.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    0.2197    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -0.0107   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -0.1037   -1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -0.3351   -2.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613    0.0352   -1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -0.0499   -1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -0.2589   -3.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -0.1622   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313   -0.8595   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -2.1893   -0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840   -0.1869   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    1.1043    0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688   -0.9529    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719   -0.2562    0.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -0.9420    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    0.2962    1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5090    1.0577    3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1667   -0.0055    2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0154    1.7468    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2131    0.5188   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155    0.0948   -2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085   -0.1602   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    0.6765    3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -0.4432   -3.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    0.8711   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.6981   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -2.1672   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592   -0.1397   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    1.7853   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9106   -0.9681    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -1.9466   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    0.4719    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.7944    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -1.1224    1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    0.2371    2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    1.2333    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 22 28  1  0
 28 29  1  0
  8  3  1  0
 18 11  1  0
 19  7  1  0
 29 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
 13 36  1  0
 17 37  1  0
 21 38  1  0
 21 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 28 47  1  0
 29 48  1  0
 29 49  1  0
M  END

  Mrv1652309102123342D          

 29 32  0  0  0  0            999 V2000
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -1.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499   -1.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -0.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 18 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244417

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CCC3=C1O)C(O)CO)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O8/c1-29-12-4-2-3-10-14(12)20(27)16-15(18(10)25)19(26)11-7-21(28,13(23)8-22)6-5-9(11)17(16)24/h2-4,13,22-24,26,28H,5-8H2,1H3

> <INCHI_KEY>
IGJIPNOEJDYNRR-UHFFFAOYSA-N

> <FORMULA>
C21H20O8

> <MOLECULAR_WEIGHT>
400.383

> <EXACT_MASS>
400.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.59436714173138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.122771604333333

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.495793615841905

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.74673717117779

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976342627254005

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
102.87209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-1-methoxy-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247244
     RDKit          3D
7-Deoxyadriamycinol aglycone
 49 52  0  0  0  0  0  0  0  0999 V2000
   -6.5353    0.8728    2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334    0.7183    1.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0937    0.4862    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2007    0.4037   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    0.1701   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    0.0241   -2.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057    0.1075   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    0.3409   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    0.4212    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    0.6323    2.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    0.2683    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.3621    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    0.5966    2.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    0.2197    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -0.0107   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -0.1037   -1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -0.3351   -2.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613    0.0352   -1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -0.0499   -1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -0.2589   -3.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -0.1622   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313   -0.8595   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -2.1893   -0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840   -0.1869   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    1.1043    0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688   -0.9529    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719   -0.2562    0.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -0.9420    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    0.2962    1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5090    1.0577    3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1667   -0.0055    2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0154    1.7468    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2131    0.5188   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155    0.0948   -2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085   -0.1602   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    0.6765    3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -0.4432   -3.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    0.8711   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.6981   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -2.1672   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592   -0.1397   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    1.7853   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9106   -0.9681    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -1.9466   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    0.4719    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.7944    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -1.1224    1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    0.2371    2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    1.2333    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 22 28  1  0
 28 29  1  0
  8  3  1  0
 18 11  1  0
 19  7  1  0
 29 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
 13 36  1  0
 17 37  1  0
 21 38  1  0
 21 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 28 47  1  0
 29 48  1  0
 29 49  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.816  -1.306   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.355  -1.252   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.171  -2.558   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.093  -2.666   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.539  -0.054   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   22                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16   29                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24   28                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   11   23                                                  
CONECT   23   22                                                            
CONECT   24   18   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   18                                                            
CONECT   29   15                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0244417
HETATM    1  C1  UNL     1       6.576   1.356   1.997  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.325   1.014   1.461  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.153   0.211   0.351  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.197  -0.348  -0.358  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.937  -1.141  -1.458  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.657  -1.395  -1.876  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.595  -0.847  -1.184  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.870  -0.063  -0.095  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.741   0.509   0.628  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.965   1.232   1.631  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.373   0.247   0.194  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.325   0.804   0.901  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.649   1.605   2.015  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.989   0.584   0.527  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.253  -0.205  -0.568  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.221  -0.769  -1.285  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.446  -1.568  -2.391  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.082  -0.539  -0.899  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.214  -1.117  -1.629  1.00  0.00           C  
HETATM   20  O5  UNL     1       1.993  -1.840  -2.631  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.630  -0.463  -0.997  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.651  -0.228   0.082  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.702  -1.330   0.926  1.00  0.00           O  
HETATM   24  C18 UNL     1      -5.006  -0.126  -0.598  1.00  0.00           C  
HETATM   25  O7  UNL     1      -4.972   0.964  -1.440  1.00  0.00           O  
HETATM   26  C19 UNL     1      -6.126   0.006   0.408  1.00  0.00           C  
HETATM   27  O8  UNL     1      -6.160  -1.097   1.260  1.00  0.00           O  
HETATM   28  C20 UNL     1      -3.419   1.004   0.879  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.029   1.220   1.342  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.328   1.503   1.185  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.522   2.314   2.588  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.870   0.564   2.715  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.200  -0.138  -0.015  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.775  -1.571  -2.002  1.00  0.00           H  
HETATM   35  H6  UNL     1       4.427  -2.021  -2.746  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.133   2.001   2.516  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.336  -1.805  -2.766  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.917   0.087  -1.898  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.694  -1.554  -1.260  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.929  -2.144   0.390  1.00  0.00           H  
HETATM   41  H12 UNL     1      -5.203  -1.059  -1.180  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.671   0.970  -2.131  1.00  0.00           H  
HETATM   43  H14 UNL     1      -7.073  -0.005  -0.170  1.00  0.00           H  
HETATM   44  H15 UNL     1      -6.102   0.970   0.949  1.00  0.00           H  
HETATM   45  H16 UNL     1      -6.657  -1.840   0.801  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.079   0.953   1.784  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.721   1.906   0.275  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.867   0.873   2.402  1.00  0.00           H  
HETATM   49  H20 UNL     1      -1.789   2.323   1.368  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   35
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   36
CONECT   14   15   15   29
CONECT   15   16   21
CONECT   16   17   18   18
CONECT   17   37
CONECT   18   19
CONECT   19   20   20
CONECT   21   22   38   39
CONECT   22   23   24   28
CONECT   23   40
CONECT   24   25   26   41
CONECT   25   42
CONECT   26   27   43   44
CONECT   27   45
CONECT   28   29   46   47
CONECT   29   48   49
END

HMDB0247244
     RDKit          3D
7-Deoxyadriamycinol aglycone
 49 52  0  0  0  0  0  0  0  0999 V2000
   -6.5353    0.8728    2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334    0.7183    1.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0937    0.4862    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2007    0.4037   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    0.1701   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    0.0241   -2.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057    0.1075   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    0.3409   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    0.4212    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    0.6323    2.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    0.2683    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.3621    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    0.5966    2.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    0.2197    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -0.0107   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -0.1037   -1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -0.3351   -2.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613    0.0352   -1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -0.0499   -1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -0.2589   -3.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -0.1622   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313   -0.8595   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -2.1893   -0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840   -0.1869   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    1.1043    0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688   -0.9529    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719   -0.2562    0.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -0.9420    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    0.2962    1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5090    1.0577    3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1667   -0.0055    2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0154    1.7468    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2131    0.5188   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155    0.0948   -2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085   -0.1602   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    0.6765    3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -0.4432   -3.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    0.8711   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.6981   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -2.1672   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592   -0.1397   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    1.7853   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9106   -0.9681    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -1.9466   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    0.4719    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.7944    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -1.1224    1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    0.2371    2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    1.2333    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 22 28  1  0
 28 29  1  0
  8  3  1  0
 18 11  1  0
 19  7  1  0
 29 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
 13 36  1  0
 17 37  1  0
 21 38  1  0
 21 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 28 47  1  0
 29 48  1  0
 29 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Deoxy-13-dihydroadriamycinone	HMDB
7-Deoxydoxorubicinolone	HMDB

Chemical Formula

C₂₁H₂₀O₈

Average Molecular Weight

400.383

Monoisotopic Molecular Weight

400.115817604

IUPAC Name

8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-1-methoxy-9,10-dihydro-7H-tetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CCC3=C1O)C(O)CO)C2=O

InChI Identifier

InChI=1S/C21H20O8/c1-29-12-4-2-3-10-14(12)20(27)16-15(18(10)25)19(26)11-7-21(28,13(23)8-22)6-5-9(11)17(16)24/h2-4,13,22-24,26,28H,5-8H2,1H3

InChI Key

IGJIPNOEJDYNRR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tetracenequinone
9,10-anthraquinone
1,4-anthraquinone
Anthracene
Tetralin
Anisole
Aryl ketone
Phenol ether
Alkyl aryl ether
Phenol
Tertiary alcohol
Vinylogous acid
Ketone
Secondary alcohol
Polyol
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
Primary alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.92	ALOGPS
logP	2.12	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.75	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.87 m³·mol⁻¹	ChemAxon
Polarizability	40.59 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.03	30932474
DeepCCS	[M-H]-	182.673	30932474
DeepCCS	[M-2H]-	216.452	30932474
DeepCCS	[M+Na]+	191.681	30932474
AllCCS	[M+H]+	193.7	32859911
AllCCS	[M+H-H2O]+	191.0	32859911
AllCCS	[M+NH4]+	196.1	32859911
AllCCS	[M+Na]+	196.8	32859911
AllCCS	[M-H]-	195.3	32859911
AllCCS	[M+Na-2H]-	195.5	32859911
AllCCS	[M+HCOO]-	195.8	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aglycone C,1TMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3)C(O)=C1C2=O	3527.5	Semi standard non polar	33892256
Aglycone C,1TMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3)C(O)=C1C2=O	3652.7	Standard non polar	33892256
Aglycone C,1TMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3)C(O)=C1C2=O	5074.7	Standard polar	33892256
Aglycone C,1TMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3)C(O)=C1C2=O	3531.7	Semi standard non polar	33892256
Aglycone C,1TMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3)C(O)=C1C2=O	3646.0	Standard non polar	33892256
Aglycone C,1TMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3)C(O)=C1C2=O	4919.2	Standard polar	33892256
Aglycone C,2TMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3)C(O)=C1C2=O	3477.3	Semi standard non polar	33892256
Aglycone C,2TMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3)C(O)=C1C2=O	3679.0	Standard non polar	33892256
Aglycone C,2TMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3)C(O)=C1C2=O	4661.5	Standard polar	33892256
Aglycone C,2TMS,isomer #6	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO)O[Si](C)(C)C)CC3)C(O)=C1C2=O	3421.9	Semi standard non polar	33892256
Aglycone C,2TMS,isomer #6	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO)O[Si](C)(C)C)CC3)C(O)=C1C2=O	3687.5	Standard non polar	33892256
Aglycone C,2TMS,isomer #6	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO)O[Si](C)(C)C)CC3)C(O)=C1C2=O	4604.9	Standard polar	33892256
Aglycone C,2TMS,isomer #8	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3)C(O)=C1C2=O	3457.1	Semi standard non polar	33892256
Aglycone C,2TMS,isomer #8	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3)C(O)=C1C2=O	3632.7	Standard non polar	33892256
Aglycone C,2TMS,isomer #8	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3)C(O)=C1C2=O	4488.2	Standard polar	33892256
Aglycone C,3TMS,isomer #10	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3)C(O)=C1C2=O	3366.3	Semi standard non polar	33892256
Aglycone C,3TMS,isomer #10	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3)C(O)=C1C2=O	3669.6	Standard non polar	33892256
Aglycone C,3TMS,isomer #10	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3)C(O)=C1C2=O	4206.1	Standard polar	33892256
Aglycone C,3TMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	3445.2	Semi standard non polar	33892256
Aglycone C,3TMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	3640.1	Standard non polar	33892256
Aglycone C,3TMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	4203.1	Standard polar	33892256
Aglycone C,3TMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	3441.0	Semi standard non polar	33892256
Aglycone C,3TMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	3655.4	Standard non polar	33892256
Aglycone C,3TMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	4273.2	Standard polar	33892256
Aglycone C,3TMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO)O[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	3406.6	Semi standard non polar	33892256
Aglycone C,3TMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO)O[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	3706.9	Standard non polar	33892256
Aglycone C,3TMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO)O[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	4279.1	Standard polar	33892256
Aglycone C,3TMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	3425.2	Semi standard non polar	33892256
Aglycone C,3TMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	3748.2	Standard non polar	33892256
Aglycone C,3TMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	4362.5	Standard polar	33892256
Aglycone C,3TMS,isomer #7	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(CO)O[Si](C)(C)C)CC3)C(O)=C1C2=O	3381.0	Semi standard non polar	33892256
Aglycone C,3TMS,isomer #7	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(CO)O[Si](C)(C)C)CC3)C(O)=C1C2=O	3701.1	Standard non polar	33892256
Aglycone C,3TMS,isomer #7	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(CO)O[Si](C)(C)C)CC3)C(O)=C1C2=O	4274.8	Standard polar	33892256
Aglycone C,3TMS,isomer #8	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(O)CO[Si](C)(C)C)CC3)C(O)=C1C2=O	3397.0	Semi standard non polar	33892256
Aglycone C,3TMS,isomer #8	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(O)CO[Si](C)(C)C)CC3)C(O)=C1C2=O	3743.6	Standard non polar	33892256
Aglycone C,3TMS,isomer #8	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(O)CO[Si](C)(C)C)CC3)C(O)=C1C2=O	4340.0	Standard polar	33892256
Aglycone C,3TMS,isomer #9	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3)C(O)=C1C2=O	3363.3	Semi standard non polar	33892256
Aglycone C,3TMS,isomer #9	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3)C(O)=C1C2=O	3722.2	Standard non polar	33892256
Aglycone C,3TMS,isomer #9	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3)C(O)=C1C2=O	4303.8	Standard polar	33892256
Aglycone C,4TMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	3371.0	Semi standard non polar	33892256
Aglycone C,4TMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	3662.0	Standard non polar	33892256
Aglycone C,4TMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	3943.0	Standard polar	33892256
Aglycone C,4TMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	3350.4	Semi standard non polar	33892256
Aglycone C,4TMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	3716.6	Standard non polar	33892256
Aglycone C,4TMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	3991.1	Standard polar	33892256
Aglycone C,4TMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3)C(O)=C1C2=O	3332.5	Semi standard non polar	33892256
Aglycone C,4TMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3)C(O)=C1C2=O	3714.2	Standard non polar	33892256
Aglycone C,4TMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3)C(O)=C1C2=O	3987.7	Standard polar	33892256
Aglycone C,5TMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	3367.7	Semi standard non polar	33892256
Aglycone C,5TMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	3689.0	Standard non polar	33892256
Aglycone C,5TMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3)C(O[Si](C)(C)C)=C1C2=O	3755.2	Standard polar	33892256
Aglycone C,1TBDMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	3881.3	Semi standard non polar	33892256
Aglycone C,1TBDMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	3819.5	Standard non polar	33892256
Aglycone C,1TBDMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4927.8	Standard polar	33892256
Aglycone C,1TBDMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO)CC3)C(O)=C1C2=O	3780.1	Semi standard non polar	33892256
Aglycone C,1TBDMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO)CC3)C(O)=C1C2=O	3877.5	Standard non polar	33892256
Aglycone C,1TBDMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO)CC3)C(O)=C1C2=O	5033.2	Standard polar	33892256
Aglycone C,1TBDMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C(C)(C)C)CC3)C(O)=C1C2=O	3778.6	Semi standard non polar	33892256
Aglycone C,1TBDMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C(C)(C)C)CC3)C(O)=C1C2=O	3853.2	Standard non polar	33892256
Aglycone C,1TBDMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C(C)(C)C)CC3)C(O)=C1C2=O	4870.4	Standard polar	33892256
Aglycone C,2TBDMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	3982.5	Semi standard non polar	33892256
Aglycone C,2TBDMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4114.5	Standard non polar	33892256
Aglycone C,2TBDMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4685.1	Standard polar	33892256
Aglycone C,2TBDMS,isomer #7	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO[Si](C)(C)C(C)(C)C)CC3)C(O)=C1C2=O	3942.3	Semi standard non polar	33892256
Aglycone C,2TBDMS,isomer #7	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO[Si](C)(C)C(C)(C)C)CC3)C(O)=C1C2=O	4163.7	Standard non polar	33892256
Aglycone C,2TBDMS,isomer #7	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO[Si](C)(C)C(C)(C)C)CC3)C(O)=C1C2=O	4682.7	Standard polar	33892256
Aglycone C,3TBDMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4130.8	Semi standard non polar	33892256
Aglycone C,3TBDMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4265.6	Standard non polar	33892256
Aglycone C,3TBDMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4450.8	Standard polar	33892256
Aglycone C,3TBDMS,isomer #10	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3)C(O)=C1C2=O	4067.6	Semi standard non polar	33892256
Aglycone C,3TBDMS,isomer #10	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3)C(O)=C1C2=O	4294.0	Standard non polar	33892256
Aglycone C,3TBDMS,isomer #10	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3)C(O)=C1C2=O	4370.9	Standard polar	33892256
Aglycone C,3TBDMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(CO)O[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4104.9	Semi standard non polar	33892256
Aglycone C,3TBDMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(CO)O[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4235.4	Standard non polar	33892256
Aglycone C,3TBDMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(CO)O[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4380.7	Standard polar	33892256
Aglycone C,3TBDMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(O)CO[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4100.7	Semi standard non polar	33892256
Aglycone C,3TBDMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(O)CO[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4241.2	Standard non polar	33892256
Aglycone C,3TBDMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(O)CO[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4433.8	Standard polar	33892256
Aglycone C,3TBDMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(CO)O[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4115.9	Semi standard non polar	33892256
Aglycone C,3TBDMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(CO)O[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4305.4	Standard non polar	33892256
Aglycone C,3TBDMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(CO)O[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4392.2	Standard polar	33892256
Aglycone C,3TBDMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4138.9	Semi standard non polar	33892256
Aglycone C,3TBDMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4349.6	Standard non polar	33892256
Aglycone C,3TBDMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4454.8	Standard polar	33892256
Aglycone C,3TBDMS,isomer #9	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3)C(O)=C1C2=O	4095.9	Semi standard non polar	33892256
Aglycone C,3TBDMS,isomer #9	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3)C(O)=C1C2=O	4343.9	Standard non polar	33892256
Aglycone C,3TBDMS,isomer #9	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3)C(O)=C1C2=O	4400.3	Standard polar	33892256
Aglycone C,4TBDMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(CO)O[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4234.2	Semi standard non polar	33892256
Aglycone C,4TBDMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(CO)O[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4383.0	Standard non polar	33892256
Aglycone C,4TBDMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(CO)O[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4192.0	Standard polar	33892256
Aglycone C,4TBDMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4250.3	Semi standard non polar	33892256
Aglycone C,4TBDMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4441.9	Standard non polar	33892256
Aglycone C,4TBDMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4252.9	Standard polar	33892256
Aglycone C,4TBDMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4187.6	Semi standard non polar	33892256
Aglycone C,4TBDMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4402.3	Standard non polar	33892256
Aglycone C,4TBDMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4201.3	Standard polar	33892256
Aglycone C,4TBDMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4252.4	Semi standard non polar	33892256
Aglycone C,4TBDMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4455.1	Standard non polar	33892256
Aglycone C,4TBDMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4201.4	Standard polar	33892256
Aglycone C,4TBDMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3)C(O)=C1C2=O	4219.3	Semi standard non polar	33892256
Aglycone C,4TBDMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3)C(O)=C1C2=O	4458.6	Standard non polar	33892256
Aglycone C,4TBDMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3)C(O)=C1C2=O	4198.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-4219000000-81225611558e4bcb7360	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aglycone C GC-MS (TBDMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aglycone C 10V, Positive-QTOF	splash10-0udi-0002900000-0de97a949a753ca1dedb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aglycone C 20V, Positive-QTOF	splash10-0gba-0039100000-0b1df6cb7b4ad2430f59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aglycone C 40V, Positive-QTOF	splash10-0002-5294000000-44e51e213d7e6c96d655	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aglycone C 10V, Negative-QTOF	splash10-0002-0009000000-a5bf89e67587b1965b37	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aglycone C 20V, Negative-QTOF	splash10-0znj-0009000000-a36174fbbf6903e2b20b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aglycone C 40V, Negative-QTOF	splash10-0002-0019000000-c339af314113bf735151	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2338777

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3081104

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Aglycone C (HMDB0244417)

MOL for HMDB0244417 (Aglycone C)

3D MOL for HMDB0244417 (Aglycone C)

3D SDF for HMDB0244417 (Aglycone C)

3D-SDF for HMDB0244417 (Aglycone C)

PDB for HMDB0244417 (Aglycone C)

3D PDB for HMDB0244417 (Aglycone C)

SMILES for HMDB0244417 (Aglycone C)

INCHI for HMDB0244417 (Aglycone C)

Structure for HMDB0244417 (Aglycone C)

3D Structure for HMDB0244417 (Aglycone C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra